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Computationally docked structures of congeneric ligands similar to BDBM14717. This Compound is an exact match to PDB HET ID A42 in crystal structure 2YWP, and this crystal structure was used to guide the docking calculations.
Protein 2YWP
Reference A42, BDBM14717
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14604 2YWP-results_14604.mol2 3.1839 42
BDBM14605 2YWP-results_14605.mol2 7.5408 45;4
BDBM14628 2YWP-results_14628.mol2 7.4892 14
BDBM14638 2YWP-results_14638.mol2 5.5227 32
BDBM14639 2YWP-results_14639.mol2 7.3090 45
BDBM14717 2YWP-results_14717.mol2 7.7407 107
BDBM14826 2YWP-results_14826.mol2 3.7151 33
BDBM14827 2YWP-results_14827.mol2 3.7701 5
BDBM14829 2YWP-results_14829.mol2 5.2589 8
BDBM14830 2YWP-results_14830.mol2 2.6683 7
BDBM91897 2YWP-results_91897.mol2 4.9576 6050
BDBM91914 2YWP-results_91914.mol2 4.5656 55
BDBM91915 2YWP-results_91915.mol2 3.4163 67
BDBM91917 2YWP-results_91917.mol2 4.3094 380
BDBM91926 2YWP-results_91926.mol2 4.6931 66
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of A42 from the 2YWP is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.
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